Halfenprox_CONF93_water

Title:	Halfenprox_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460450
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF93_water
Br	1.909768	-1.459596	2.070224
F	3.324113	-1.699100	-0.195551
F	3.458533	-3.422382	1.070495
O	-3.446495	0.148402	0.576111
O	1.673407	-3.186367	-0.092034
O	0.931742	2.777637	0.752469
C	-3.428024	-1.053665	-1.501259
C	-3.584605	0.307782	-0.819371
C	-2.069914	-1.635824	-1.127871
C	-3.506096	-0.827058	-3.015055
C	-4.588906	-1.960980	-1.095889
C	-0.902469	-0.960414	-1.488634
C	-1.929328	-2.822344	-0.414628
C	-3.726187	1.310926	1.314894
C	0.357058	-1.432179	-1.155618
C	-0.678271	-3.311379	-0.063447
C	0.452269	-2.610368	-0.433221
C	-2.683506	2.392232	1.178591
C	-1.342049	2.072532	0.998843
C	-3.056626	3.729687	1.273540
C	-0.402157	3.087540	0.905726
C	-2.103410	4.734234	1.199993
C	-0.765800	4.420457	1.003849
C	2.611170	-2.518718	0.587368
C	1.365363	2.290596	-0.450786
C	2.648181	1.753248	-0.467255
C	0.609159	2.343201	-1.615523
C	3.173414	1.271045	-1.654995
C	1.147939	1.846432	-2.796347
C	2.426203	1.309003	-2.826534
H	-2.838835	1.012507	-1.210204
H	-4.573734	0.721862	-1.060568
H	-2.733497	-0.147053	-3.375475
H	-3.398975	-1.769991	-3.552515
H	-4.472992	-0.398348	-3.285528
H	-5.532299	-1.496000	-1.387110
H	-4.633708	-2.146314	-0.022844
H	-4.533998	-2.928014	-1.598341
H	-0.961504	-0.036144	-2.048757
H	-2.797392	-3.390092	-0.110437
H	-4.709302	1.719814	1.047718
H	-3.787633	1.000169	2.361222
H	1.231992	-0.881177	-1.474567
H	-0.589435	-4.232637	0.497570
H	-1.022480	1.039186	0.924996
H	-4.100834	3.986597	1.405347
H	-2.403768	5.770777	1.277971
H	-0.016751	5.198205	0.928728
H	3.228039	1.717535	0.446092
H	-0.388682	2.761852	-1.621148
H	4.173556	0.858104	-1.661896
H	0.553089	1.885190	-3.699677
H	2.836573	0.923673	-3.750140

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C24	1.952579
F2	C24	1.339038
F3	C24	1.329678
O4	C8	1.411328
O4	C14	1.405521
O5	C24	1.336691
O5	C17	1.392610
O6	C25	1.368597
O6	C21	1.377975
C7	C8	1.530695
C7	C10	1.532653
C7	C11	1.528134
C7	C9	1.524070
C8	H31	1.097980
C8	H32	1.099097
C9	C13	1.391513
C9	C12	1.396158
C10	H35	1.091712
C10	H33	1.090513
C10	H34	1.090624
C11	H36	1.091332
C11	H37	1.089854
C11	H38	1.091159
C12	H39	1.082358
C12	C15	1.385594
C13	H40	1.080928
C13	C16	1.388390
C14	H42	1.093228
C14	C18	1.508305
C14	H41	1.097765
C15	H43	1.082054
C15	C17	1.385298
C16	H44	1.082288
C16	C17	1.380677
C18	C19	1.390692
C18	C20	1.391769
C19	H45	1.084150
C19	C21	1.386474
C20	C22	1.386775
C20	H46	1.083396
C21	C23	1.385111
C22	H47	1.081997
C22	C23	1.387850
C23	H48	1.082409
C25	C26	1.390912
C25	C27	1.389685
C26	C28	1.385322
C26	H49	1.082457
C27	C29	1.389751
C27	H50	1.082122
C28	C30	1.390061
C28	H51	1.082059
C29	C30	1.386975
C29	H52	1.082291
C30	H53	1.081633

Solvation input


CPCM Dielectric	-0.02690896Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.10134224	Eh
Nuclear Repulsion	3674.63805638	Eh
Electronic Energy	-7602.73939861	Eh
One Electron Energy	-12746.90371143	Eh
Two Electron Energy	5144.16431282	Eh
Potential Energy	-7846.86554521	Eh
Kinetic Energy	3918.76420297	Eh
Virial Ratio	2.00238267
Dispersion correction	-0.034358935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.63542	60.33487	-2.30056
y	29.69191	-28.74067	0.95124
z	-40.36798	39.22942	-1.13856
μ [Debye]			6.95810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10134224	Eh
Final Single Point Energy	-3928.13570117
CPCM Dielectric	-0.02690896	Eh
Nuclear Repulsion	3674.63805638	Eh
Dispersion correction	-0.034358935	Eh

Report data

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